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Pseudo-copper Ni–Zn alloy catalysts for carbon dioxide reduction to C_(2) products

Frontiers of physics 2021年第6期16卷 143-150页

作者： Xiao-Dong Zhang Kang Liu Jun-Wei Fu Hong-Mei Li Hao Pan Jun-Hua Hu Min Liu School of Physics and electronics State Key Laboratory of Powder MetallurgyCentral South UniversityChangsha 410083China Department of Periodontics&Oral Mucosal Section Xiangya Stomatological HospitalCentral South UniversityChangsha 410008China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450002China

Electrocatalytic CO_(2) reduction reaction(CO_(2)RR)to obtain C_(2) products has drawn widespread ***-based materials are the most reported catalysts for CO_(2) reduction to C_(2) *** of high-efficiency pseudo-copper catalysts according to the key characteristics of copper(Cu)is an important strategy to understand the reaction mechanism of C_(2) *** this work,density function theory(DFT)calculations are used to predict nickel–zinc(NiZn)alloy catalysts with the criteria similar structure and intermediate adsorption property to Cu *** calculated tops of 3d states of NiZn3(001)catalysts are the same as Cu(100),which is the key parameter affecting the adsorption of intermediate *** a result,NiZn3(001)exhibits similar adsorption properties with Cu(100)on the crucial intermediates*CO_(2),*CO and****,we further studied CO formation,CO hydrogenation and C–C coupling process on Ni–Zn *** free energy profile of C_(2) products formation shows that the energy barrier of C_(2) products formation on NiZn3(001)is even lower than Cu(100).These results indicate that NiZn3 alloy as pseudo-copper catalyst can exhibit a higher catalytic activity and selectivity of C_(2) products during CO_(2)*** work proposes a feasible pseudo-copper catalyst and provides guidance to design high-efficiency catalysts for CO_(2)RR to C_(2) or multi-carbon products.

关键词： pseudo-copper catalysts surface and electronic structure adsorption abilities Ni–Zn alloys CO_(2)RR C_(2)products DFT

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